Detailed information for compound 1046772

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 540.03 | Formula: C27H26ClN3O5S
  • H donors: 1 H acceptors: 3 LogP: 6.35 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1ccc(cc1)OCCCCCOc1cccc2c1CCN2C(=S)NC(=O)c1ccccc1[N+](=O)[O-]
  • InChi: 1S/C27H26ClN3O5S/c28-19-11-13-20(14-12-19)35-17-4-1-5-18-36-25-10-6-9-23-21(25)15-16-30(23)27(37)29-26(32)22-7-2-3-8-24(22)31(33)34/h2-3,6-14H,1,4-5,15-18H2,(H,29,32,37)
  • InChiKey: ICJWHFGLDUGVQT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans thioesterase TesA 0.0022 0.1111 0.1313
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0028 0.1601 0.1892
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.31 0.2878
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0113 0.8464 0.5
Echinococcus granulosus 6 phosphofructokinase 0.0113 0.8464 0.7774
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0027 0.1468 0.1735
Mycobacterium ulcerans thioesterase 0.0022 0.1111 0.1313
Schistosoma mansoni tar DNA-binding protein 0.0133 1 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.005 0.3385 0.2373
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0028 0.1601 0.1892
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0031 0.1796 1
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0113 0.8464 1
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0026 0.1403 0.1657
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0031 0.1796 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.31 0.2044
Loa Loa (eye worm) 6-phosphofructokinase 0.0113 0.8464 0.8415
Mycobacterium ulcerans polyketide synthase Pks9 0.0018 0.0743 0.0878
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0021 0.105 0.1241
Brugia malayi phosphofructokinase 0.0113 0.8464 0.8229
Mycobacterium ulcerans polyketide synthase Pks13 0.004 0.2527 0.2986
Echinococcus granulosus tar DNA binding protein 0.0133 1 1
Brugia malayi TAR-binding protein 0.0133 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0021 0.105 0.1241
Mycobacterium ulcerans Type I modular polyketide synthase 0.0027 0.1468 0.1735
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.004 0.2527 0.2986
Mycobacterium ulcerans Type I modular polyketide synthase 0.0027 0.1468 0.1735
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0027 0.1468 0.0162
Mycobacterium tuberculosis Probable thioesterase TesA 0.0022 0.1111 0.1313
Loa Loa (eye worm) hypothetical protein 0.0015 0.0527 0.0222
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0113 0.8464 1
Toxoplasma gondii type I fatty acid synthase, putative 0.0028 0.1601 0.8597
Mycobacterium leprae Polyketide synthase Pks13 0.004 0.2527 0.2986
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0017 0.0716 0.2213
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0009 0.0063 0.0075
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0027 0.1468 0.1735
Mycobacterium ulcerans polyketide synthase 0.0028 0.1601 0.1892
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0028 0.1601 0.1892
Loa Loa (eye worm) phosphofructokinase 0.0113 0.8464 0.8415
Brugia malayi RNA recognition motif domain containing protein 0.0133 1 1
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0018 0.0743 0.0878
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.0031 0.1796 0.5
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0025 0.1328 0.1048
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0028 0.1601 0.1892
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0025 0.1328 0.1569
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0031 0.1796 0.5
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0028 0.1601 0.1892
Loa Loa (eye worm) 6-phosphofructokinase 0.0113 0.8464 0.8415
Mycobacterium tuberculosis Polyketide synthase Pks13 0.004 0.2527 0.2986
Loa Loa (eye worm) RNA binding protein 0.0133 1 1
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0113 0.8464 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.2924 0.2696
Trichomonas vaginalis phosphofructokinase, putative 0.0113 0.8464 1
Brugia malayi 6-phosphofructokinase 0.0113 0.8464 0.8229
Schistosoma mansoni tar DNA-binding protein 0.0133 1 1
Brugia malayi 6-phosphofructokinase 0.0113 0.8464 0.8229
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0026 0.1403 0.1657
Schistosoma mansoni 6-phosphofructokinase 0.0113 0.8464 0.7774
Plasmodium vivax 6-phosphofructokinase, putative 0.0031 0.1796 0.5
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0018 0.0743 0.0878
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0027 0.1468 0.1735
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0028 0.1601 0.1892
Onchocerca volvulus Fatty acid synthase homolog 0.0048 0.3187 1
Schistosoma mansoni tar DNA-binding protein 0.0133 1 1
Loa Loa (eye worm) TAR-binding protein 0.0133 1 1
Mycobacterium ulcerans polyketide synthase 0.0027 0.1468 0.1735
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0027 0.1468 0.1735
Mycobacterium ulcerans Type I modular polyketide synthase 0.0027 0.1468 0.1735
Onchocerca volvulus 0.0046 0.3054 0.9285
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0022 0.1078 0.1274
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0113 0.8464 1
Trichomonas vaginalis phosphofructokinase, putative 0.0113 0.8464 1
Entamoeba histolytica phosphofructokinase, putative 0.0113 0.8464 1
Schistosoma mansoni tar DNA-binding protein 0.0133 1 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0028 0.1601 0.1892
Entamoeba histolytica phosphofructokinase, putative 0.0113 0.8464 1
Toxoplasma gondii phosphofructokinase PFKII 0.0031 0.1796 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0031 0.1796 0.5
Schistosoma mansoni tar DNA-binding protein 0.0133 1 1
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0022 0.1111 0.1313
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0021 0.105 0.1241
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0027 0.1468 0.1735
Toxoplasma gondii 6-phosphofructokinase 0.0031 0.1796 1
Schistosoma mansoni 6-phosphofructokinase 0.0113 0.8464 0.7774
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0031 0.1796 0.5
Echinococcus multilocularis 6 phosphofructokinase 0.0113 0.8464 0.7774
Echinococcus multilocularis tar DNA binding protein 0.0133 1 1
Mycobacterium ulcerans 6-phosphofructokinase 0.0113 0.8464 1
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0027 0.1468 0.1735
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0133 1 1
Entamoeba histolytica phosphofructokinase, putative 0.0113 0.8464 1
Trichomonas vaginalis phosphofructokinase, putative 0.0113 0.8464 1
Loa Loa (eye worm) fatty acid synthase 0.0026 0.144 0.1164
Leishmania major ATP-dependent phosphofructokinase 0.0113 0.8464 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0019 0.0865 0.1022
Mycobacterium leprae Probable polyketide synthase Pks1 0.0028 0.1601 0.1892
Toxoplasma gondii type I fatty acid synthase, putative 0.0019 0.0851 0.3188
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0031 0.1796 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0015 0.0545 0.0643
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.0011 0.0193 0.0228
Trichomonas vaginalis phosphofructokinase, putative 0.0113 0.8464 1

Activities

No activities found for this compound.

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

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